S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate

C26H45NO3S2 — CID 15341058

IUPACS-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
SMILESCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H45NO3S2/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(28)20-32(29,30)27-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,27H,6-15,19-20H2,1-5H3
InChIKeyZXUJNSSXXWBULD-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.86
Rot. Bonds17

About S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate

S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate (PubChem CID 15341058) has the molecular formula C26H45NO3S2 and a molecular weight of 483.78 g/mol. Its IUPAC name is S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate.

Molecular Properties

Compound NameS-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
PubChem CID15341058
Molecular FormulaC26H45NO3S2
Molecular Weight483.78 g/mol
Exact Mass483.28
IUPAC NameS-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
SMILESCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H45NO3S2/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(28)20-32(29,30)27-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,27H,6-15,19-20H2,1-5H3
InChIKeyZXUJNSSXXWBULD-UHFFFAOYSA-N
XLogP7.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-6-methylphenyl)-1-phenylmethanesulfonamide
CID 669257
(2,6-Diisopropyl-phenylsulfamoyl)-thioacetic acid S-hexyl ester
CID 15341059
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid tetradecyl ester
CID 15341062
(2,6-Diisopropyl-phenylsulfamoyl)-thioacetic acid S-tetradecyl ester
CID 44330935
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid dodecyl ester
CID 44331262
(2,6-Diisopropyl-phenylsulfamoyl)-thioacetic acid S-octyl ester
CID 44331296
(2,6-Diisopropyl-phenylsulfamoyl)-thioacetic acid S-decyl ester
CID 44331538
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid ethyl ester
CID 44330987
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid hexyl ester
CID 44331258
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid decyl ester
CID 44331274
(2,6-Diisopropyl-phenylsulfamoyl)-acetic acid octyl ester
CID 44331284
2-(2,6-Diisopropyl-phenylsulfamoyl)-N,N-dioctyl-acetamide
CID 18988657

Frequently Asked Questions

What is the IUPAC name of S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The IUPAC name of S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate (CID 15341058) is S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate.
What is the SMILES notation for S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The canonical SMILES for S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate is CCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The InChIKey is ZXUJNSSXXWBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3S2/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(28)20-32(29,30)27-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,27H,6-15,19-20H2,1-5H3.
What are the key properties of S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate has a molecular weight of 483.78 g/mol, XLogP of 7.86, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate is sourced from PubChem (CID 15341058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).